NAV

Nedisertib

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Nedisertib
DrugBank Accession Number
DB16252
Background

Nedisertib is under investigation in clinical trial NCT03770689 (Study of M3814 in Combination With Capecitabine and Radiotherapy in Rectal Cancer).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 481.91
Monoisotopic: 481.1316954
Chemical Formula
C24H21ClFN5O3
Synonyms
Not Available
External IDs
  • M-3814
  • M3814
  • MSC 2490484A
  • MSC-2490484A
  • MSC2490484A
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
GN429E725A
CAS number
1637542-33-6
InChI Key
MOWXJLUYGFNTAL-DEOSSOPVSA-N
InChI
InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1
IUPAC Name
(S)-{2-chloro-4-fluoro-5-[7-(morpholin-4-yl)quinazolin-4-yl]phenyl}(6-methoxypyridazin-3-yl)methanol
SMILES
COC1=NN=C(C=C1)[C@@H](O)C1=C(Cl)C=C(F)C(=C1)C1=NC=NC2=C1C=CC(=C2)N1CCOCC1

References

General References
Not Available
ChemSpider
67896524
ChEMBL
CHEMBL4297629
PDBe Ligand
1IX
PDB Entries
7oty / 7z87 / 7z88

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1CompletedOtherHealthy Subjects (HS)1
1CompletedTreatmentAdvanced Solid Tumors1
1CompletedTreatmentAdvanced Solid Tumors / Chronic Lymphocytic Leukemia1
1CompletedTreatmentOncology / Solid Tumors1
1RecruitingTreatmentAdvanced Hypopharyngeal Squamous Cell Carcinoma / Advanced Laryngeal Squamous Cell Carcinoma / Advanced Oral Cavity Squamous Cell Carcinoma / Advanced Oropharyngeal Squamous Cell Carcinoma / Advanced squamous cell carcinoma of the head and neck / Clinical Stage III HPV-Mediated (p16-Positive) Oropharyngeal Carcinoma AJCC v8 / Stage III Hypopharyngeal Carcinoma AJCC v8 / Stage III Laryngeal Cancer AJCC v8 / Stage III Lip and Oral Cavity Cancer AJCC v8 / Stage III Oropharyngeal (p16-Negative) Carcinoma AJCC v8 / Stage IVA Hypopharyngeal Carcinoma AJCC v8 / Stage IVA Laryngeal Cancer AJCC v8 / Stage IVA Lip and Oral Cavity Cancer AJCC v8 / Stage IVA Oropharyngeal (p16-Negative) Carcinoma AJCC v8 / Stage IVB Hypopharyngeal Carcinoma AJCC v8 / Stage IVB Laryngeal Cancer AJCC v8 / Stage IVB Lip and Oral Cavity Cancer AJCC v8 / Stage IVB Oropharyngeal (p16-Negative) Carcinoma AJCC v81

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.031 mg/mLALOGPS
logP3.52ALOGPS
logP3.58Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)12.6Chemaxon
pKa (Strongest Basic)3.08Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area93.49 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity127.22 m3·mol-1Chemaxon
Polarizability47.89 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-967c47bb821b094956cb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001j-1000900000-97538183ed9f44ec75b5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-2bcf656ea2a8fee14f9b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1101900000-bf629681a2053436dc32
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0230-0001900000-843bcb27bf8116145834
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-5132900000-046659695b67b5e944b5
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:16 / Updated at December 20, 2020 03:40